Information card for entry 2013865

Structure parameters

• Chemical name: 2-Methanesulfonyl-4-nitroaniline
• Formula: C7 H8 N2 O4 S
• Calculated formula: C7 H8 N2 O4 S
• SMILES: c1(c(cc(cc1)N(=O)=O)S(=O)(=O)C)N
• Title of publication: Hydrogen bonding in C-substituted nitroanilines: a chain of <i>R</i>f̱{_3^3}(12) rings in 2-methanesulfonyl-4-nitroaniline
• Authors of publication: Howie, R. Alan; Low, John N.; Wardell, James L.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o84 - o86
• a: 15.8657 ± 0.0005 Å
• b: 7.2366 ± 0.0001 Å
• c: 16.4224 ± 0.0005 Å
• α: 90°
• β: 110.304 ± 0.001°
• γ: 90°
• Cell volume: 1768.36 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes